4-ethyl-3-(piperidin-3-yl)-1-(2-propoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 570550
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: n1(c(nn(c1=O)CCOCCC)C1CNCCC1)CC
• Canonical SMILES: CCCOCCn1nc(n(c1=O)CC)C1CCCNC1
• InChI: InChI=1S/C14H26N4O2/c1-3-9-20-10-8-18-14(19)17(4-2)13(16-18)12-6-5-7-15-11-12/h12,15H,3-11H2,1-2H3
• InChIKey: SUZXFPNDOKHDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-3-yl)-1-(2-propoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-3-yl)-2-(2-propoxyethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-piperidin-3-yl-2-(2-propoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7994748
• LogD (pH = 7.4): -0.54830563
• Log P: 1.3361418
• 摩尔折射率: 78.3013 cm^3
• 极化性: 30.364273 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.43
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7